3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole

C11H17N — CID 164680704

IUPAC3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESC/C=C/C1=CNC2CCCCC12
InChIInChI=1S/C11H17N/c1-2-5-9-8-12-11-7-4-3-6-10(9)11/h2,5,8,10-12H,3-4,6-7H2,1H3/b5-2+
InChIKeyCGVYTHSYJXJAHD-GORDUTHDSA-N
MW163.26 g/mol
LogP2.61
Rot. Bonds1

About 3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole

3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 164680704) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID164680704
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESC/C=C/C1=CNC2CCCCC12
InChIInChI=1S/C11H17N/c1-2-5-9-8-12-11-7-4-3-6-10(9)11/h2,5,8,10-12H,3-4,6-7H2,1H3/b5-2+
InChIKeyCGVYTHSYJXJAHD-GORDUTHDSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 164680704) is 3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole is C/C=C/C1=CNC2CCCCC12.
What is the InChIKey of 3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is CGVYTHSYJXJAHD-GORDUTHDSA-N. The full InChI is InChI=1S/C11H17N/c1-2-5-9-8-12-11-7-4-3-6-10(9)11/h2,5,8,10-12H,3-4,6-7H2,1H3/b5-2+.
What are the key properties of 3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 163.26 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 164680704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).